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adf:freeenergyofsolvation [2016/11/11 12:26] – [结果查看] liu.jun | adf:freeenergyofsolvation [2020/11/23 14:33] (当前版本) – 移除 liu.jun | ||
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- | ======如何计算溶剂化自由能(Free Energy of Solvation)====== | ||
- | =====基本理论===== | ||
- | 溶剂化自由能涉及到三个概念: | ||
- | * <color blue> | ||
- | * <color blue> | ||
- | * <color blue> | ||
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- | 三项能量的加和得到了溶剂化自由能(free energy of solvation)。本文以乙醇的水溶液为例说明。 | ||
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- | =====参数设置===== | ||
- | |||
- | {{ adf: | ||
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- | 溶剂化模型使用COSMO: | ||
- | |||
- | {{ adf: | ||
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- | =====结果查看===== | ||
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- | 计算完毕之后,点击SCM LOGO > Output > Properties > Bonding Energy Decomposition: | ||
- | |||
- | {{ adf: | ||
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- | 其中Solvation Energy (el)表示< | ||
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- | **三项之和,即为溶剂化自由能(Free Energy of Solvation)。** |